CID 156613036

Chebi:178198

Structural Information

Molecular Formula
C25H38O11S
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C25H38O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13-,14+,15+,16+,18+,19-,20+,21+,23-,24+,25+/m1/s1
InChIKey
DQNZSFSAXYWEPI-OCDJPEPRSA-N
Compound name
(2S,3R,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.22078 214.4
[M+Na]+ 569.20272 213.9
[M-H]- 545.20622 214.4
[M+NH4]+ 564.24732 223.2
[M+K]+ 585.17666 214.4
[M+H-H2O]+ 529.21076 212.1
[M+HCOO]- 591.21170 206.5
[M+CH3COO]- 605.22735 241.9
[M+Na-2H]- 567.18817 215.4
[M]+ 546.21295 212.6
[M]- 546.21405 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.